4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid

C30H22Cl2N2O4 — CID 147681467

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H22Cl2N2O4/c31-21-7-5-19(6-8-21)26-13-18(4-10-25(26)30(37)38)17-34-27(16-23-3-1-2-12-33-23)28(35)15-20-14-22(32)9-11-24(20)29(34)36/h1-14,27H,15-17H2,(H,37,38)/t27-/m1/s1
InChIKeyGPEWFFWGJFRTBQ-HHHXNRCGSA-N
MW545.42 g/mol
LogP6.13
Rot. Bonds6

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid (PubChem CID 147681467) has the molecular formula C30H22Cl2N2O4 and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid
PubChem CID147681467
Molecular FormulaC30H22Cl2N2O4
Molecular Weight545.42 g/mol
Exact Mass544.10
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H22Cl2N2O4/c31-21-7-5-19(6-8-21)26-13-18(4-10-25(26)30(37)38)17-34-27(16-23-3-1-2-12-33-23)28(35)15-20-14-22(32)9-11-24(20)29(34)36/h1-14,27H,15-17H2,(H,37,38)/t27-/m1/s1
InChIKeyGPEWFFWGJFRTBQ-HHHXNRCGSA-N
XLogP6.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid (CID 147681467) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid?
The InChIKey is GPEWFFWGJFRTBQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H22Cl2N2O4/c31-21-7-5-19(6-8-21)26-13-18(4-10-25(26)30(37)38)17-34-27(16-23-3-1-2-12-33-23)28(35)15-20-14-22(32)9-11-24(20)29(34)36/h1-14,27H,15-17H2,(H,37,38)/t27-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid has a molecular weight of 545.42 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-chlorophenyl)benzoic acid is sourced from PubChem (CID 147681467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).